[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate

C20H20Cl2N2O6 — CID 165340458

IUPAC[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H20Cl2N2O6/c1-12(13-5-3-2-4-6-13)20(27)30-11-16(23-19(26)18(21)22)17(25)14-7-9-15(10-8-14)24(28)29/h2-10,12,16-18,25H,11H2,1H3,(H,23,26)/t12-,16+,17+/m0/s1
InChIKeyYEPKAAAAVSHBIB-JCURWCKSSA-N
MW455.29 g/mol
LogP3.26
Rot. Bonds9

About [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate (PubChem CID 165340458) has the molecular formula C20H20Cl2N2O6 and a molecular weight of 455.29 g/mol. Its IUPAC name is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
PubChem CID165340458
Molecular FormulaC20H20Cl2N2O6
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H20Cl2N2O6/c1-12(13-5-3-2-4-6-13)20(27)30-11-16(23-19(26)18(21)22)17(25)14-7-9-15(10-8-14)24(28)29/h2-10,12,16-18,25H,11H2,1H3,(H,23,26)/t12-,16+,17+/m0/s1
InChIKeyYEPKAAAAVSHBIB-JCURWCKSSA-N
XLogP3.26
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
CID 165348290
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
CID 67362672
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
CID 88981539
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
CID 168664925
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate?
The IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate (CID 165340458) is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate is C[C@H](C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate?
The InChIKey is YEPKAAAAVSHBIB-JCURWCKSSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6/c1-12(13-5-3-2-4-6-13)20(27)30-11-16(23-19(26)18(21)22)17(25)14-7-9-15(10-8-14)24(28)29/h2-10,12,16-18,25H,11H2,1H3,(H,23,26)/t12-,16+,17+/m0/s1.
What are the key properties of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate?
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate has a molecular weight of 455.29 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 165340458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).